methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C26H39N5O2 — CID 58808843

IUPACmethyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(C3CCCC(C)C3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H39N5O2/c1-18(2)24(26(32)33-4)29-25-21-10-5-6-11-22(21)27-23(28-25)17-30-12-14-31(15-13-30)20-9-7-8-19(3)16-20/h5-6,10-11,18-20,24H,7-9,12-17H2,1-4H3,(H,27,28,29)/t19?,20?,24-/m0/s1
InChIKeyLVJPJRQHYQVDII-IMQCZEGASA-N
MW453.63 g/mol
LogP3.94
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58808843) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58808843
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(C3CCCC(C)C3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H39N5O2/c1-18(2)24(26(32)33-4)29-25-21-10-5-6-11-22(21)27-23(28-25)17-30-12-14-31(15-13-30)20-9-7-8-19(3)16-20/h5-6,10-11,18-20,24H,7-9,12-17H2,1-4H3,(H,27,28,29)/t19?,20?,24-/m0/s1
InChIKeyLVJPJRQHYQVDII-IMQCZEGASA-N
XLogP3.94
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58808843) is methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C3CCCC(C)C3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is LVJPJRQHYQVDII-IMQCZEGASA-N. The full InChI is InChI=1S/C26H39N5O2/c1-18(2)24(26(32)33-4)29-25-21-10-5-6-11-22(21)27-23(28-25)17-30-12-14-31(15-13-30)20-9-7-8-19(3)16-20/h5-6,10-11,18-20,24H,7-9,12-17H2,1-4H3,(H,27,28,29)/t19?,20?,24-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 453.63 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58808843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).